4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile

C43H31N3 — CID 157105695

About 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile

4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 157105695) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
• PubChem CID: 157105695
• Molecular Formula: C43H31N3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(/C=C\c2ccc(C)cc2)c(C#N)cc1/C=C\c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C43H31N3/c1-32-13-15-33(16-14-32)17-21-37-30-43(45-2)38(29-39(37)31-44)22-18-34-19-25-41(26-20-34)46(40-11-7-4-8-12-40)42-27-23-36(24-28-42)35-9-5-3-6-10-35/h3-30H,1H3/b21-17-,22-18-
• InChIKey: AGGSMCHDWXCKRX-SVJWQLCWSA-N
• XLogP: 11.90
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile?

The IUPAC name of 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile (CID 157105695) is 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile.

What is the SMILES notation for 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile?

The canonical SMILES for 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(/C=C\c2ccc(C)cc2)c(C#N)cc1/C=C\c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile?

The InChIKey is AGGSMCHDWXCKRX-SVJWQLCWSA-N. The full InChI is InChI=1S/C43H31N3/c1-32-13-15-33(16-14-32)17-21-37-30-43(45-2)38(29-39(37)31-44)22-18-34-19-25-41(26-20-34)46(40-11-7-4-8-12-40)42-27-23-36(24-28-42)35-9-5-3-6-10-35/h3-30H,1H3/b21-17-,22-18-.

What are the key properties of 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile?

4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 589.74 g/mol, XLogP of 11.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 157105695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).